N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide

C45H48N4O6 — CID 70835479

About N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide

N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide (PubChem CID 70835479) has the molecular formula C45H48N4O6 and a molecular weight of 740.90 g/mol. Its IUPAC name is N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide
• PubChem CID: 70835479
• Molecular Formula: C45H48N4O6
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.36
• IUPAC Name: N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide
• SMILES: COc1c(CO)cc2c3c1Oc1ccc4c(c1)C(Cc1ccc(cc1)Oc1cc(ccc1OCCCNC(=O)c1ccccn1)CC3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C45H48N4O6/c1-48-20-16-31-11-14-35-27-36(31)38(48)23-29-8-12-34(13-9-29)54-41-25-30(10-15-40(41)53-22-6-19-47-45(51)37-7-4-5-18-46-37)24-39-42-32(17-21-49(39)2)26-33(28-50)43(52-3)44(42)55-35/h4-5,7-15,18,25-27,38-39,50H,6,16-17,19-24,28H2,1-3H3,(H,47,51)
• InChIKey: DBZBCUBJIGMJFN-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 105.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide (CID 70835479) is N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide is COc1c(CO)cc2c3c1Oc1ccc4c(c1)C(Cc1ccc(cc1)Oc1cc(ccc1OCCCNC(=O)c1ccccn1)CC3N(C)CC2)N(C)CC4.

What is the InChIKey of N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide?

The InChIKey is DBZBCUBJIGMJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O6/c1-48-20-16-31-11-14-35-27-36(31)38(48)23-29-8-12-34(13-9-29)54-41-25-30(10-15-40(41)53-22-6-19-47-45(51)37-7-4-5-18-46-37)24-39-42-32(17-21-49(39)2)26-33(28-50)43(52-3)44(42)55-35/h4-5,7-15,18,25-27,38-39,50H,6,16-17,19-24,28H2,1-3H3,(H,47,51).

What are the key properties of N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide?

N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide has a molecular weight of 740.90 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[20-(hydroxymethyl)-21-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-yl]oxy]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 70835479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).